N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide

C32H41N7O7 — CID 146116289

About N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide

N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide (PubChem CID 146116289) has the molecular formula C32H41N7O7 and a molecular weight of 635.72 g/mol. Its IUPAC name is N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide
• PubChem CID: 146116289
• Molecular Formula: C32H41N7O7
• Molecular Weight: 635.72 g/mol
• Exact Mass: 635.31
• IUPAC Name: N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)NCCCCC1NC(=O)COCCOCCNC(=O)C(Cc2cn(Cc3ccccc3)nn2)NC1=O
• InChI: InChI=1S/C32H41N7O7/c40-29(23-46-26-11-5-2-6-12-26)33-14-8-7-13-27-32(43)36-28(31(42)34-15-16-44-17-18-45-22-30(41)35-27)19-25-21-39(38-37-25)20-24-9-3-1-4-10-24/h1-6,9-12,21,27-28H,7-8,13-20,22-23H2,(H,33,40)(H,34,42)(H,35,41)(H,36,43)
• InChIKey: VDHPTEWOVNYJHJ-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 174.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.72
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide?

The IUPAC name of N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide (CID 146116289) is N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide?

The canonical SMILES for N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NCCCCC1NC(=O)COCCOCCNC(=O)C(Cc2cn(Cc3ccccc3)nn2)NC1=O.

What is the InChIKey of N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide?

The InChIKey is VDHPTEWOVNYJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O7/c40-29(23-46-26-11-5-2-6-12-26)33-14-8-7-13-27-32(43)36-28(31(42)34-15-16-44-17-18-45-22-30(41)35-27)19-25-21-39(38-37-25)20-24-9-3-1-4-10-24/h1-6,9-12,21,27-28H,7-8,13-20,22-23H2,(H,33,40)(H,34,42)(H,35,41)(H,36,43).

What are the key properties of N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide?

N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide has a molecular weight of 635.72 g/mol, XLogP of 0.37, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide is sourced from PubChem (CID 146116289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).